(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene

C17H24O3 — CID 142958494

IUPAC(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene
SMILESC=C.C=C[C@@H]1COC2(CCCC3=CC(=O)CC[C@@]32C)O1
InChIInChI=1S/C15H20O3.C2H4/c1-3-13-10-17-15(18-13)7-4-5-11-9-12(16)6-8-14(11,15)2;1-2/h3,9,13H,1,4-8,10H2,2H3;1-2H2/t13-,14+,15?;/m1./s1
InChIKeySTVWSTIMPMPZOV-LEEBFMFHSA-N
MW276.38 g/mol
LogP3.57
Rot. Bonds1

About (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene

(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene (PubChem CID 142958494) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene.

Molecular Properties

Compound Name(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene
PubChem CID142958494
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene
SMILESC=C.C=C[C@@H]1COC2(CCCC3=CC(=O)CC[C@@]32C)O1
InChIInChI=1S/C15H20O3.C2H4/c1-3-13-10-17-15(18-13)7-4-5-11-9-12(16)6-8-14(11,15)2;1-2/h3,9,13H,1,4-8,10H2,2H3;1-2H2/t13-,14+,15?;/m1./s1
InChIKeySTVWSTIMPMPZOV-LEEBFMFHSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10879118
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11817214
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
CID 13430143
(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
CID 58980128
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12564303
4a-Methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14352391

Frequently Asked Questions

What is the IUPAC name of (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene?
The IUPAC name of (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene (CID 142958494) is (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene.
What is the SMILES notation for (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene?
The canonical SMILES for (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene is C=C.C=C[C@@H]1COC2(CCCC3=CC(=O)CC[C@@]32C)O1.
What is the InChIKey of (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene?
The InChIKey is STVWSTIMPMPZOV-LEEBFMFHSA-N. The full InChI is InChI=1S/C15H20O3.C2H4/c1-3-13-10-17-15(18-13)7-4-5-11-9-12(16)6-8-14(11,15)2;1-2/h3,9,13H,1,4-8,10H2,2H3;1-2H2/t13-,14+,15?;/m1./s1.
What are the key properties of (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene?
(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene has a molecular weight of 276.38 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene is sourced from PubChem (CID 142958494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).